CID 9678872

478250-48-5

Structural Information

Molecular Formula
C13H11BrN8O2
SMILES
CC1=C(N(N=N1)C2=NON=C2N)C(=O)N/N=C/C3=CC=C(C=C3)Br
InChI
InChI=1S/C13H11BrN8O2/c1-7-10(22(21-17-7)12-11(15)19-24-20-12)13(23)18-16-6-8-2-4-9(14)5-3-8/h2-6H,1H3,(H2,15,19)(H,18,23)/b16-6+
InChIKey
PQIGHRDVYBCMPF-OMCISZLKSA-N
Compound name
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.01883 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.02611 172.7
[M+Na]+ 413.00805 185.4
[M-H]- 389.01155 182.4
[M+NH4]+ 408.05265 183.5
[M+K]+ 428.98199 174.3
[M+H-H2O]+ 373.01609 167.9
[M+HCOO]- 435.01703 195.4
[M+CH3COO]- 449.03268 185.7
[M+Na-2H]- 410.99350 178.2
[M]+ 390.01828 194.2
[M]- 390.01938 194.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.